6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride

C25H33Cl2NO2S — CID 23192844

IUPAC6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride
SMILESCOc1cc2ccnc(CCCCCCCSc3ccc(C)cc3)c2cc1OC.Cl.Cl
InChIInChI=1S/C25H31NO2S.2ClH/c1-19-10-12-21(13-11-19)29-16-8-6-4-5-7-9-23-22-18-25(28-3)24(27-2)17-20(22)14-15-26-23;;/h10-15,17-18H,4-9,16H2,1-3H3;2*1H
InChIKeyKXKCNSPJXJAUAN-UHFFFAOYSA-N
MW482.52 g/mol
LogP7.69
Rot. Bonds11

About 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride

6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride (PubChem CID 23192844) has the molecular formula C25H33Cl2NO2S and a molecular weight of 482.52 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride
PubChem CID23192844
Molecular FormulaC25H33Cl2NO2S
Molecular Weight482.52 g/mol
Exact Mass481.16
IUPAC Name6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride
SMILESCOc1cc2ccnc(CCCCCCCSc3ccc(C)cc3)c2cc1OC.Cl.Cl
InChIInChI=1S/C25H31NO2S.2ClH/c1-19-10-12-21(13-11-19)29-16-8-6-4-5-7-9-23-22-18-25(28-3)24(27-2)17-20(22)14-15-26-23;;/h10-15,17-18H,4-9,16H2,1-3H3;2*1H
InChIKeyKXKCNSPJXJAUAN-UHFFFAOYSA-N
XLogP7.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
6,7-dimethoxy-1-(4-methylphenyl)isoquinoline
CID 46915406
1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
6,7-dimethoxy-1-methylisoquinoline
CID 20725
6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride
CID 140534708
1-(6-chlorohexylsulfanyl)-4-methylbenzene
CID 63499124
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320
2-(6,7-dimethoxyisoquinolin-1-yl)sulfanylethanesulfonamide
CID 106541882
1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline
CID 106540282
3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid
CID 3710207
2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate
CID 58738988

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride?
The IUPAC name of 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride (CID 23192844) is 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride.
What is the SMILES notation for 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride?
The canonical SMILES for 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride is COc1cc2ccnc(CCCCCCCSc3ccc(C)cc3)c2cc1OC.Cl.Cl.
What is the InChIKey of 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride?
The InChIKey is KXKCNSPJXJAUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S.2ClH/c1-19-10-12-21(13-11-19)29-16-8-6-4-5-7-9-23-22-18-25(28-3)24(27-2)17-20(22)14-15-26-23;;/h10-15,17-18H,4-9,16H2,1-3H3;2*1H.
What are the key properties of 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride?
6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride has a molecular weight of 482.52 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[7-(4-methylphenyl)sulfanylheptyl]isoquinoline;dihydrochloride is sourced from PubChem (CID 23192844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).